pyrifenox_Z_CONF33_water

Title:	pyrifenox_Z_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/212826
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C14H12Cl2N2O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
pyrifenox_Z_CONF33_water
Cl	-0.896483	0.761082	2.121954
Cl	-5.310222	-0.927350	-0.412804
O	0.866403	-2.240691	0.171739
N	1.458702	-1.042792	-0.109281
N	4.380291	1.924268	1.029180
C	1.114159	1.255522	-0.691557
C	0.618462	-0.117960	-0.341926
C	-0.848147	-0.327658	-0.346497
C	2.586551	1.439296	-0.490830
C	-1.639640	0.056628	0.727733
C	-1.469535	-0.912198	-1.444656
C	3.499661	1.266759	-1.520884
C	3.090294	1.767941	0.762125
C	-3.014153	-0.117613	0.722931
C	-2.840251	-1.100163	-1.478843
C	-3.598208	-0.698864	-0.389927
C	4.851217	1.428985	-1.259117
C	5.240416	1.753192	0.029637
C	1.852758	-3.241333	0.342875
H	0.842209	1.453585	-1.732863
H	0.556398	1.987945	-0.101812
H	-0.871078	-1.221956	-2.291071
H	3.158471	1.012350	-2.516884
H	2.407170	1.914862	1.593124
H	-3.612045	0.188110	1.569915
H	-3.306655	-1.555633	-2.340905
H	5.590873	1.305459	-2.037936
H	6.289637	1.883268	0.266727
H	1.313390	-4.165599	0.540419
H	2.509512	-3.028126	1.189000
H	2.459116	-3.373405	-0.555803

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C10	1.729853
Cl2	C16	1.727345
O3	C19	1.415439
O3	N4	1.365559
N4	C7	1.271000
N5	C18	1.329725
N5	C13	1.326593
C6	C7	1.501469
C6	C9	1.497332
C6	H20	1.094305
C6	H21	1.093316
C7	C8	1.481532
C8	C11	1.390598
C8	C10	1.388563
C9	C13	1.389842
C9	C12	1.387282
C10	C14	1.385521
C11	C15	1.383966
C11	H22	1.081905
C12	C17	1.386197
C12	H23	1.083121
C13	H24	1.085727
C14	C16	1.384711
C14	H25	1.080890
C15	C16	1.386102
C15	H26	1.080804
C17	C18	1.384728
C17	H27	1.081161
C18	H28	1.083511
C19	H31	1.092124
C19	H30	1.092113
C19	H29	1.088214

Solvation input


CPCM Dielectric	-0.02508647Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1645.85627840	Eh
Nuclear Repulsion	1585.68261183	Eh
Electronic Energy	-3231.53889023	Eh
One Electron Energy	-5407.45372058	Eh
Two Electron Energy	2175.91483035	Eh
Potential Energy	-3287.31260722	Eh
Kinetic Energy	1641.45632881	Eh
Virial Ratio	2.00268052
Dispersion correction	-0.014685985	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.45131	-24.77835	-0.32704
y	-3.07782	2.59501	-0.48281
z	-8.45781	6.46214	-1.99567
μ [Debye]			5.28472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1645.8562784	Eh
Final Single Point Energy	-1645.87096439
CPCM Dielectric	-0.02508647	Eh
Nuclear Repulsion	1585.68261183	Eh
Dispersion correction	-0.014685985	Eh

Report data

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